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LOPAC-ZINC00011665

 MMsINC code: MMs02125338
Type: Neutral
Formula: C19H21NO3
SMILES:   Oc1c2-c3cc(O)cc4CCN(C(Cc2ccc1O)c34)CCC
InChI:   InChI=1/C19H21NO3/c1-2-6-20-7-5-12-8-13(21)10-14-17(12)15(20)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,21-23H,2,5-7,9H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -3.49358  SlogP: 3.43114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442244  Sterimol/B1: 2.72581  Sterimol/B2: 3.60283  Sterimol/B3: 4.09435
  Sterimol/B4: 7.60864  Sterimol/L: 14.7513 
 
 Surface and Volume Properties
  Accessible surface: 533.149  Positive charged surface: 360.977  Negative charged surface: 163.072  Volume: 297.75
  Hydrophobic surface: 375.486  Hydrophilic surface: 157.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02125339
LOPAC-ZINC00011665